5RCT

PanDDA analysis group deposition -- Endothiapepsin ground state model 15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.827
Spacegroup name	P 1 21 1
Unit cell lengths	45.261, 72.958, 52.570
Unit cell angles	90.00, 109.35, 90.00

Refinement procedure

Resolution	49.650 - 1.010
R-factor	0.1672
Rwork	0.167
R-free	0.16718
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	1.913
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0238)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.650	50.000	1.070
High resolution limit [Å]	1.010	3.020	1.010
Rmerge	0.102	0.058	2.624
Rmeas	0.110	0.062	2.852
Total number of observations	1125093
Number of reflections	153423	6405	23671
<I/σ(I)>	8.28	31.84	0.57
Completeness [%]	95.6	0.995	0.867
Redundancy	6.958	7.08	5.63
CC(1/2)	0.998	0.996	0.287

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	290	0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000